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Ideal strength of silicon: An ab initio study

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Dubois, Simon M-M [UCL] Rignanese, Gian-Marco [UCL] Pardoen, Thomas [UCL] Charlier, Jean-Christophe [UCL]

The ideal strength of silicon is predicted along various loading paths using density functional theory. Stress-strain curves are calculated under uniaxial tension, relaxed shear, and uniaxial deformation conditions. In order to check the stability of the deformation paths, the phonon spectra and the stiffness tensors are computed within density-functional perturbation theory. A second-order phase transition is found to occur before the elastic instability when applying a {111}<(1) over bar(1) over bar2 > relaxed shear. In all the other deformation conditions, the first predicted instabilities are located at the center of the Brillouin zone. Finally, the crystallographic nature of the instabilities is investigated by the calculation of the phonon eigendisplacements and by the decomposition of the stiffness tensors.

Document type Article de périodique (Journal article) – Article de recherche
Access type Accès restreint
Publication date 2006
Language Anglais
Journal information "Physical review B. Condensed matter and materials physics" - Vol. 74, no. 23, p. 235203 (2006)
Peer reviewed yes
Publisher American Physical Soc (College Pk)
issn 1098-0121
Publication status Publié
Affiliation UCL - FSA/MAPR - Département des sciences des matériaux et des procédés
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Bibliographic reference Dubois, Simon M-M ; Rignanese, Gian-Marco ; Pardoen, Thomas ; Charlier, Jean-Christophe. Ideal strength of silicon: An ab initio study. In: Physical review B. Condensed matter and materials physics, Vol. 74, no. 23, p. 235203 (2006)
Permanent URL http://hdl.handle.net/2078.1/37859